18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxyoxan-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one;ethane

C31H35F2N5O4 — CID 176711936

IUPAC18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxyoxan-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one;ethane
SMILESC=C/C(=C\N=C(/C)C1(O)CCOCC1)c1ccn2nc3c(c2n1)C1CC3N(C)C(=O)c2cccc(OC(F)F)c21.CC
InChIInChI=1S/C29H29F2N5O4.C2H6/c1-4-17(15-32-16(2)29(38)9-12-39-13-10-29)20-8-11-36-26(33-20)24-19-14-21(25(24)34-36)35(3)27(37)18-6-5-7-22(23(18)19)40-28(30)31;1-2/h4-8,11,15,19,21,28,38H,1,9-10,12-14H2,2-3H3;1-2H3/b17-15+,32-16+;
InChIKeyZPPVWMHHGOWBGP-KGGABXBOSA-N
MW579.65 g/mol
LogP5.55
Rot. Bonds6

About 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxyoxan-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one;ethane

18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxyoxan-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one;ethane (PubChem CID 176711936) has the molecular formula C31H35F2N5O4 and a molecular weight of 579.65 g/mol. Its IUPAC name is 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxyoxan-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one;ethane.

Molecular Properties

Compound Name18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxyoxan-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one;ethane
PubChem CID176711936
Molecular FormulaC31H35F2N5O4
Molecular Weight579.65 g/mol
Exact Mass579.27
IUPAC Name18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxyoxan-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one;ethane
SMILESC=C/C(=C\N=C(/C)C1(O)CCOCC1)c1ccn2nc3c(c2n1)C1CC3N(C)C(=O)c2cccc(OC(F)F)c21.CC
InChIInChI=1S/C29H29F2N5O4.C2H6/c1-4-17(15-32-16(2)29(38)9-12-39-13-10-29)20-8-11-36-26(33-20)24-19-14-21(25(24)34-36)35(3)27(37)18-6-5-7-22(23(18)19)40-28(30)31;1-2/h4-8,11,15,19,21,28,38H,1,9-10,12-14H2,2-3H3;1-2H3/b17-15+,32-16+;
InChIKeyZPPVWMHHGOWBGP-KGGABXBOSA-N
XLogP5.55
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.65
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxy-1-methylpiperidin-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one;ethane
CID 176711806
18-(difluoromethoxy)-5-[2-(1-hydroxycyclobutyl)pyrimidin-5-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176711610
18-(difluoromethoxy)-5-(5-fluoro-3-pyridinyl)-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176711894
5-[2-(4-amino-4-methylpiperidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176711749
(1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176650867
(1S,11R)-18-(difluoromethoxy)-5-[2-[(1S,3S)-1,3-dihydroxycyclopentyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176651268
18-(difluoromethoxy)-12-methyl-5-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176711354
(1S,11R)-5-chloro-18-(difluoromethoxy)-6-fluoro-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176651004
(1S,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176869654
(1S,11R)-18-(difluoromethoxy)-5-[2-[(1S)-1-hydroxy-1-(oxetan-3-yl)ethyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176650962
(1S,11R)-18-(difluoromethoxy)-5-(5-dimethylphosphoryl-2-pyridinyl)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176650840
5-[6-(1-aminocyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176711361

Frequently Asked Questions

What is the IUPAC name of 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxyoxan-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one;ethane?
The IUPAC name of 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxyoxan-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one;ethane (CID 176711936) is 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxyoxan-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one;ethane.
What is the SMILES notation for 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxyoxan-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one;ethane?
The canonical SMILES for 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxyoxan-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one;ethane is C=C/C(=C\N=C(/C)C1(O)CCOCC1)c1ccn2nc3c(c2n1)C1CC3N(C)C(=O)c2cccc(OC(F)F)c21.CC.
What is the InChIKey of 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxyoxan-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one;ethane?
The InChIKey is ZPPVWMHHGOWBGP-KGGABXBOSA-N. The full InChI is InChI=1S/C29H29F2N5O4.C2H6/c1-4-17(15-32-16(2)29(38)9-12-39-13-10-29)20-8-11-36-26(33-20)24-19-14-21(25(24)34-36)35(3)27(37)18-6-5-7-22(23(18)19)40-28(30)31;1-2/h4-8,11,15,19,21,28,38H,1,9-10,12-14H2,2-3H3;1-2H3/b17-15+,32-16+;.
What are the key properties of 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxyoxan-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one;ethane?
18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxyoxan-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one;ethane has a molecular weight of 579.65 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxyoxan-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one;ethane is sourced from PubChem (CID 176711936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).