[(1R,5S)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

C26H29FN6O3 — CID 146488801

IUPAC[(1R,5S)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4[C@H]5CN(C(C)C)C[C@@H]45)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H29FN6O3/c1-12(2)33-10-18-19(11-33)24(18)36-26(34)32-20-7-14-6-15(21(27)22(28)17(14)9-30-20)16-8-31-25-23(13(16)3)29-4-5-35-25/h6-9,12,18-19,24,29H,4-5,10-11,28H2,1-3H3,(H,30,32,34)/t18-,19+,24?
InChIKeyHRYHHHGQBAHHSJ-QRQCMCJISA-N
MW492.56 g/mol
LogP4.02
Rot. Bonds4

About [(1R,5S)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

[(1R,5S)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (PubChem CID 146488801) has the molecular formula C26H29FN6O3 and a molecular weight of 492.56 g/mol. Its IUPAC name is [(1R,5S)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate.

Molecular Properties

Compound Name[(1R,5S)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
PubChem CID146488801
Molecular FormulaC26H29FN6O3
Molecular Weight492.56 g/mol
Exact Mass492.23
IUPAC Name[(1R,5S)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4[C@H]5CN(C(C)C)C[C@@H]45)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H29FN6O3/c1-12(2)33-10-18-19(11-33)24(18)36-26(34)32-20-7-14-6-15(21(27)22(28)17(14)9-30-20)16-8-31-25-23(13(16)3)29-4-5-35-25/h6-9,12,18-19,24,29H,4-5,10-11,28H2,1-3H3,(H,30,32,34)/t18-,19+,24?
InChIKeyHRYHHHGQBAHHSJ-QRQCMCJISA-N
XLogP4.02
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,5S)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?
The IUPAC name of [(1R,5S)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (CID 146488801) is [(1R,5S)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate.
What is the SMILES notation for [(1R,5S)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?
The canonical SMILES for [(1R,5S)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate is Cc1c(-c2cc3cc(NC(=O)OC4[C@H]5CN(C(C)C)C[C@@H]45)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of [(1R,5S)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?
The InChIKey is HRYHHHGQBAHHSJ-QRQCMCJISA-N. The full InChI is InChI=1S/C26H29FN6O3/c1-12(2)33-10-18-19(11-33)24(18)36-26(34)32-20-7-14-6-15(21(27)22(28)17(14)9-30-20)16-8-31-25-23(13(16)3)29-4-5-35-25/h6-9,12,18-19,24,29H,4-5,10-11,28H2,1-3H3,(H,30,32,34)/t18-,19+,24?.
What are the key properties of [(1R,5S)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?
[(1R,5S)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate has a molecular weight of 492.56 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate is sourced from PubChem (CID 146488801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).