(1R,3R,6S,7S)-3-acetamido-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide

C27H29FN6O3 — CID 135343438

IUPAC(1R,3R,6S,7S)-3-acetamido-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide
SMILESCC(=O)N[C@@H]1CC[C@H]2[C@@H](C1)[C@H]2C(=O)Nc1cc2cc(-c3cnc4c(c3C)NCCO4)c(F)c(N)c2cn1
InChIInChI=1S/C27H29FN6O3/c1-12-19(10-32-27-25(12)30-5-6-37-27)18-7-14-8-21(31-11-20(14)24(29)23(18)28)34-26(36)22-16-4-3-15(9-17(16)22)33-13(2)35/h7-8,10-11,15-17,22,30H,3-6,9,29H2,1-2H3,(H,33,35)(H,31,34,36)/t15-,16+,17-,22+/m1/s1
InChIKeyCJZAVNMLDKEBTC-SVQXRNPESA-N
MW504.57 g/mol
LogP3.62
Rot. Bonds4

About (1R,3R,6S,7S)-3-acetamido-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide

(1R,3R,6S,7S)-3-acetamido-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 135343438) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is (1R,3R,6S,7S)-3-acetamido-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1R,3R,6S,7S)-3-acetamido-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID135343438
Molecular FormulaC27H29FN6O3
Molecular Weight504.57 g/mol
Exact Mass504.23
IUPAC Name(1R,3R,6S,7S)-3-acetamido-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide
SMILESCC(=O)N[C@@H]1CC[C@H]2[C@@H](C1)[C@H]2C(=O)Nc1cc2cc(-c3cnc4c(c3C)NCCO4)c(F)c(N)c2cn1
InChIInChI=1S/C27H29FN6O3/c1-12-19(10-32-27-25(12)30-5-6-37-27)18-7-14-8-21(31-11-20(14)24(29)23(18)28)34-26(36)22-16-4-3-15(9-17(16)22)33-13(2)35/h7-8,10-11,15-17,22,30H,3-6,9,29H2,1-2H3,(H,33,35)(H,31,34,36)/t15-,16+,17-,22+/m1/s1
InChIKeyCJZAVNMLDKEBTC-SVQXRNPESA-N
XLogP3.62
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,3R,6S,7S)-3-acetamido-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,7S)-3-acetamido-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1R,3R,6S,7S)-3-acetamido-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide (CID 135343438) is (1R,3R,6S,7S)-3-acetamido-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1R,3R,6S,7S)-3-acetamido-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1R,3R,6S,7S)-3-acetamido-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide is CC(=O)N[C@@H]1CC[C@H]2[C@@H](C1)[C@H]2C(=O)Nc1cc2cc(-c3cnc4c(c3C)NCCO4)c(F)c(N)c2cn1.
What is the InChIKey of (1R,3R,6S,7S)-3-acetamido-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is CJZAVNMLDKEBTC-SVQXRNPESA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-12-19(10-32-27-25(12)30-5-6-37-27)18-7-14-8-21(31-11-20(14)24(29)23(18)28)34-26(36)22-16-4-3-15(9-17(16)22)33-13(2)35/h7-8,10-11,15-17,22,30H,3-6,9,29H2,1-2H3,(H,33,35)(H,31,34,36)/t15-,16+,17-,22+/m1/s1.
What are the key properties of (1R,3R,6S,7S)-3-acetamido-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide?
(1R,3R,6S,7S)-3-acetamido-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 504.57 g/mol, XLogP of 3.62, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,7S)-3-acetamido-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 135343438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).