(7S)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

C30H30F2N4O4 — CID 66594316

IUPAC(7S)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESC[C@H]1CCNC2Cn3cc(C(=O)N(Cc4ccc(F)cc4F)C4CC4)c(=O)c(OCc4ccccc4)c3C(=O)N21
InChIInChI=1S/C30H30F2N4O4/c1-18-11-12-33-25-16-34-15-23(29(38)35(22-9-10-22)14-20-7-8-21(31)13-24(20)32)27(37)28(26(34)30(39)36(18)25)40-17-19-5-3-2-4-6-19/h2-8,13,15,18,22,25,33H,9-12,14,16-17H2,1H3/t18-,25?/m0/s1
InChIKeyLGGMPAUVDQGSOH-CPFIQGLUSA-N
MW548.59 g/mol
LogP3.67
Rot. Bonds7

About (7S)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

(7S)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 66594316) has the molecular formula C30H30F2N4O4 and a molecular weight of 548.59 g/mol. Its IUPAC name is (7S)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name(7S)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
PubChem CID66594316
Molecular FormulaC30H30F2N4O4
Molecular Weight548.59 g/mol
Exact Mass548.22
IUPAC Name(7S)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESC[C@H]1CCNC2Cn3cc(C(=O)N(Cc4ccc(F)cc4F)C4CC4)c(=O)c(OCc4ccccc4)c3C(=O)N21
InChIInChI=1S/C30H30F2N4O4/c1-18-11-12-33-25-16-34-15-23(29(38)35(22-9-10-22)14-20-7-8-21(31)13-24(20)32)27(37)28(26(34)30(39)36(18)25)40-17-19-5-3-2-4-6-19/h2-8,13,15,18,22,25,33H,9-12,14,16-17H2,1H3/t18-,25?/m0/s1
InChIKeyLGGMPAUVDQGSOH-CPFIQGLUSA-N
XLogP3.67
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide with MolForge

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Related Compounds

(2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-15,18-dioxo-16-phenylmethoxy-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
CID 130237696
(3S,7S)-4-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 67493836
(3S)-N-[(2,4-difluorophenyl)methyl]-6-methyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67977420
(3S,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-N-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 129138154
N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-(1,3-thiazol-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 77150819
(3S,7S)-4-cyclobutyl-5-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 140802638
(3R,6R)-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 129138183
(3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66594359
(5S)-N-[(2,4-difluorophenyl)methyl]-5-methyl-4-(2-methylpropyl)-8,11-dioxo-10-phenylmethoxy-3-sulfanyl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 130426326
(3R,6S)-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-6-(phenylmethoxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67493971
(7R)-13-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130255581
(4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide
CID 163235277

Frequently Asked Questions

What is the IUPAC name of (7S)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of (7S)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 66594316) is (7S)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.
What is the SMILES notation for (7S)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for (7S)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is C[C@H]1CCNC2Cn3cc(C(=O)N(Cc4ccc(F)cc4F)C4CC4)c(=O)c(OCc4ccccc4)c3C(=O)N21.
What is the InChIKey of (7S)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is LGGMPAUVDQGSOH-CPFIQGLUSA-N. The full InChI is InChI=1S/C30H30F2N4O4/c1-18-11-12-33-25-16-34-15-23(29(38)35(22-9-10-22)14-20-7-8-21(31)13-24(20)32)27(37)28(26(34)30(39)36(18)25)40-17-19-5-3-2-4-6-19/h2-8,13,15,18,22,25,33H,9-12,14,16-17H2,1H3/t18-,25?/m0/s1.
What are the key properties of (7S)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
(7S)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 66594316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).