(4S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one

C25H27F2N5O4 — CID 131896152

IUPAC(4S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
SMILESO=C1N[C@H]2CN(Cc3ccc(OC(F)F)cc3)C[C@@H]2OCc2cn(nn2)CCCOc2cccc1c2
InChIInChI=1S/C25H27F2N5O4/c26-25(27)36-20-7-5-17(6-8-20)12-31-14-22-23(15-31)35-16-19-13-32(30-29-19)9-2-10-34-21-4-1-3-18(11-21)24(33)28-22/h1,3-8,11,13,22-23,25H,2,9-10,12,14-16H2,(H,28,33)/t22-,23-/m0/s1
InChIKeyZLGRTARRUBQTIJ-GOTSBHOMSA-N
MW499.52 g/mol
LogP2.86
Rot. Bonds4

About (4S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one

(4S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one (PubChem CID 131896152) has the molecular formula C25H27F2N5O4 and a molecular weight of 499.52 g/mol. Its IUPAC name is (4S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one.

Molecular Properties

Compound Name(4S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
PubChem CID131896152
Molecular FormulaC25H27F2N5O4
Molecular Weight499.52 g/mol
Exact Mass499.20
IUPAC Name(4S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
SMILESO=C1N[C@H]2CN(Cc3ccc(OC(F)F)cc3)C[C@@H]2OCc2cn(nn2)CCCOc2cccc1c2
InChIInChI=1S/C25H27F2N5O4/c26-25(27)36-20-7-5-17(6-8-20)12-31-14-22-23(15-31)35-16-19-13-32(30-29-19)9-2-10-34-21-4-1-3-18(11-21)24(33)28-22/h1,3-8,11,13,22-23,25H,2,9-10,12,14-16H2,(H,28,33)/t22-,23-/m0/s1
InChIKeyZLGRTARRUBQTIJ-GOTSBHOMSA-N
XLogP2.86
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one with MolForge

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Related Compounds

(4S,8S)-6-(5-chloro-2-pyridinyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
CID 135090467
(4S,8S)-6-[3-(1,3-benzodioxol-5-yl)propanoyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
CID 131907073
(3S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164700467
(4S,8S)-6-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
CID 131945612
(12R,15S)-12-benzyl-15-(cyclohexylmethyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
CID 131933414
(4S,8S)-19-methoxy-6-(2-propylpentanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131914774
(12R,15R)-15-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
CID 131927374
(4S,8S)-19-methoxy-6-[2-(4-oxo-1-pyridinyl)acetyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131892238
(4S,8S)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one;hydrochloride
CID 154911658
(4S,8S)-6-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131890245
6-[[4-(difluoromethoxy)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678241
(4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131951352

Frequently Asked Questions

What is the IUPAC name of (4S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?
The IUPAC name of (4S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one (CID 131896152) is (4S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one.
What is the SMILES notation for (4S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?
The canonical SMILES for (4S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one is O=C1N[C@H]2CN(Cc3ccc(OC(F)F)cc3)C[C@@H]2OCc2cn(nn2)CCCOc2cccc1c2.
What is the InChIKey of (4S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?
The InChIKey is ZLGRTARRUBQTIJ-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H27F2N5O4/c26-25(27)36-20-7-5-17(6-8-20)12-31-14-22-23(15-31)35-16-19-13-32(30-29-19)9-2-10-34-21-4-1-3-18(11-21)24(33)28-22/h1,3-8,11,13,22-23,25H,2,9-10,12,14-16H2,(H,28,33)/t22-,23-/m0/s1.
What are the key properties of (4S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?
(4S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one has a molecular weight of 499.52 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one is sourced from PubChem (CID 131896152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).