trans-(1S,2S)-2-methyl-N-[[(1R,5S)-8-(2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]cyclopropane-1-carboxamide

C21H26N4O4 — CID 138048584

IUPACtrans-(1S,2S)-2-methyl-N-[[(1R,5S)-8-(2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]cyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)NCC1C[C@H]2CC[C@@H](C1)N2C(=O)c1cnc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H26N4O4/c1-11-4-16(11)19(27)22-8-12-5-14-2-3-15(6-12)25(14)21(28)13-7-17-20(23-9-13)29-10-18(26)24-17/h7,9,11-12,14-16H,2-6,8,10H2,1H3,(H,22,27)(H,24,26)/t11-,12?,14-,15+,16-/m0/s1
InChIKeyASRKBVSFWGREHE-GJIXHBHRSA-N
MW398.46 g/mol
LogP1.57
Rot. Bonds4

About trans-(1S,2S)-2-methyl-N-[[(1R,5S)-8-(2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-methyl-N-[[(1R,5S)-8-(2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 138048584) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is trans-(1S,2S)-2-methyl-N-[[(1R,5S)-8-(2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-methyl-N-[[(1R,5S)-8-(2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]cyclopropane-1-carboxamide
PubChem CID138048584
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Nametrans-(1S,2S)-2-methyl-N-[[(1R,5S)-8-(2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]cyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)NCC1C[C@H]2CC[C@@H](C1)N2C(=O)c1cnc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H26N4O4/c1-11-4-16(11)19(27)22-8-12-5-14-2-3-15(6-12)25(14)21(28)13-7-17-20(23-9-13)29-10-18(26)24-17/h7,9,11-12,14-16H,2-6,8,10H2,1H3,(H,22,27)(H,24,26)/t11-,12?,14-,15+,16-/m0/s1
InChIKeyASRKBVSFWGREHE-GJIXHBHRSA-N
XLogP1.57
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2S)-2-methyl-N-[[(1R,5S)-8-(2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-methyl-N-[[(1R,5S)-8-(2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-methyl-N-[[(1R,5S)-8-(2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]cyclopropane-1-carboxamide (CID 138048584) is trans-(1S,2S)-2-methyl-N-[[(1R,5S)-8-(2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-methyl-N-[[(1R,5S)-8-(2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-methyl-N-[[(1R,5S)-8-(2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]cyclopropane-1-carboxamide is C[C@H]1C[C@@H]1C(=O)NCC1C[C@H]2CC[C@@H](C1)N2C(=O)c1cnc2c(c1)NC(=O)CO2.
What is the InChIKey of trans-(1S,2S)-2-methyl-N-[[(1R,5S)-8-(2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is ASRKBVSFWGREHE-GJIXHBHRSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-11-4-16(11)19(27)22-8-12-5-14-2-3-15(6-12)25(14)21(28)13-7-17-20(23-9-13)29-10-18(26)24-17/h7,9,11-12,14-16H,2-6,8,10H2,1H3,(H,22,27)(H,24,26)/t11-,12?,14-,15+,16-/m0/s1.
What are the key properties of trans-(1S,2S)-2-methyl-N-[[(1R,5S)-8-(2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-methyl-N-[[(1R,5S)-8-(2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-methyl-N-[[(1R,5S)-8-(2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 138048584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).