(1R,10S,14R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-oxa-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide

C22H21F2N3O5 — CID 174004859

IUPAC(1R,10S,14R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-oxa-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide
SMILESC[C@H]1C2CO[C@H](C2)[C@H]2CN1C(=O)c1c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn12
InChIInChI=1S/C22H21F2N3O5/c1-10-12-4-17(32-9-12)16-8-26(10)22(31)18-20(29)19(28)14(7-27(16)18)21(30)25-6-11-2-3-13(23)5-15(11)24/h2-3,5,7,10,12,16-17,29H,4,6,8-9H2,1H3,(H,25,30)/t10-,12?,16+,17+/m0/s1
InChIKeyJEJYGCQWQHPWCK-UKYQDHGCSA-N
MW445.42 g/mol
LogP1.57
Rot. Bonds3

About (1R,10S,14R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-oxa-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide

(1R,10S,14R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-oxa-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide (PubChem CID 174004859) has the molecular formula C22H21F2N3O5 and a molecular weight of 445.42 g/mol. Its IUPAC name is (1R,10S,14R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-oxa-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide.

Molecular Properties

Compound Name(1R,10S,14R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-oxa-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide
PubChem CID174004859
Molecular FormulaC22H21F2N3O5
Molecular Weight445.42 g/mol
Exact Mass445.14
IUPAC Name(1R,10S,14R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-oxa-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide
SMILESC[C@H]1C2CO[C@H](C2)[C@H]2CN1C(=O)c1c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn12
InChIInChI=1S/C22H21F2N3O5/c1-10-12-4-17(32-9-12)16-8-26(10)22(31)18-20(29)19(28)14(7-27(16)18)21(30)25-6-11-2-3-13(23)5-15(11)24/h2-3,5,7,10,12,16-17,29H,4,6,8-9H2,1H3,(H,25,30)/t10-,12?,16+,17+/m0/s1
InChIKeyJEJYGCQWQHPWCK-UKYQDHGCSA-N
XLogP1.57
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,10S,14R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-oxa-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide with MolForge

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Related Compounds

(1R,10S,13R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164757466
N-[(2,4-difluorophenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164757481
(1R,10R,13S)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methoxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 163235254
N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 176979413
N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methanol
CID 163235218
N-[(2,4-difluorophenyl)methyl]-13-[(2E)-3-fluoro-2-hydroxyiminopropyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 169236965
(1R,10S,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145318
(10S,16S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 90287506
N-[(2,4-difluorophenyl)methyl]-6-hydroxy-12-methylsulfonyl-5,8-dioxo-2,9,12-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145760
(3S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596574
(3R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 176520150
(1S,13S,14R,15S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-14,15-dimethyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 130206899

Frequently Asked Questions

What is the IUPAC name of (1R,10S,14R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-oxa-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide?
The IUPAC name of (1R,10S,14R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-oxa-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide (CID 174004859) is (1R,10S,14R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-oxa-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide.
What is the SMILES notation for (1R,10S,14R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-oxa-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide?
The canonical SMILES for (1R,10S,14R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-oxa-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide is C[C@H]1C2CO[C@H](C2)[C@H]2CN1C(=O)c1c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn12.
What is the InChIKey of (1R,10S,14R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-oxa-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide?
The InChIKey is JEJYGCQWQHPWCK-UKYQDHGCSA-N. The full InChI is InChI=1S/C22H21F2N3O5/c1-10-12-4-17(32-9-12)16-8-26(10)22(31)18-20(29)19(28)14(7-27(16)18)21(30)25-6-11-2-3-13(23)5-15(11)24/h2-3,5,7,10,12,16-17,29H,4,6,8-9H2,1H3,(H,25,30)/t10-,12?,16+,17+/m0/s1.
What are the key properties of (1R,10S,14R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-oxa-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide?
(1R,10S,14R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-oxa-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide has a molecular weight of 445.42 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,14R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-oxa-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 174004859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).