N-[3-[[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-3-oxopropyl]-4-fluorobenzamide

C20H28FN3O3 — CID 155500874

IUPACN-[3-[[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-3-oxopropyl]-4-fluorobenzamide
SMILESCC(C)[C@@H]1CN2C[C@H](NC(=O)CCNC(=O)c3ccc(F)cc3)C[C@H]2CO1
InChIInChI=1S/C20H28FN3O3/c1-13(2)18-11-24-10-16(9-17(24)12-27-18)23-19(25)7-8-22-20(26)14-3-5-15(21)6-4-14/h3-6,13,16-18H,7-12H2,1-2H3,(H,22,26)(H,23,25)/t16-,17+,18+/m1/s1
InChIKeySCQRENPGTZDQHO-SQNIBIBYSA-N
MW377.46 g/mol
LogP1.56
Rot. Bonds6

About N-[3-[[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-3-oxopropyl]-4-fluorobenzamide

N-[3-[[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-3-oxopropyl]-4-fluorobenzamide (PubChem CID 155500874) has the molecular formula C20H28FN3O3 and a molecular weight of 377.46 g/mol. Its IUPAC name is N-[3-[[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-3-oxopropyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-3-oxopropyl]-4-fluorobenzamide
PubChem CID155500874
Molecular FormulaC20H28FN3O3
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC NameN-[3-[[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-3-oxopropyl]-4-fluorobenzamide
SMILESCC(C)[C@@H]1CN2C[C@H](NC(=O)CCNC(=O)c3ccc(F)cc3)C[C@H]2CO1
InChIInChI=1S/C20H28FN3O3/c1-13(2)18-11-24-10-16(9-17(24)12-27-18)23-19(25)7-8-22-20(26)14-3-5-15(21)6-4-14/h3-6,13,16-18H,7-12H2,1-2H3,(H,22,26)(H,23,25)/t16-,17+,18+/m1/s1
InChIKeySCQRENPGTZDQHO-SQNIBIBYSA-N
XLogP1.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-[[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-3-oxopropyl]-4-fluorobenzamide with MolForge

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Related Compounds

N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-fluorobenzamide
CID 155492169
1-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-[(3-fluorophenyl)methyl]urea
CID 155503831
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-fluorophenyl)propanamide
CID 155494581
N-[4-[2-[[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]phenyl]cyclopropanecarboxamide
CID 155494928
N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-5-methylbenzamide
CID 155492693
6-amino-N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyridine-2-carboxamide
CID 155497790
N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 155505828
N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,4-difluorobenzenesulfonamide
CID 154820278
N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 154816171
N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 155499021
N-[2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]benzamide
CID 154822716
N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 166619574

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-3-oxopropyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-3-oxopropyl]-4-fluorobenzamide (CID 155500874) is N-[3-[[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-3-oxopropyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-3-oxopropyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-3-oxopropyl]-4-fluorobenzamide is CC(C)[C@@H]1CN2C[C@H](NC(=O)CCNC(=O)c3ccc(F)cc3)C[C@H]2CO1.
What is the InChIKey of N-[3-[[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-3-oxopropyl]-4-fluorobenzamide?
The InChIKey is SCQRENPGTZDQHO-SQNIBIBYSA-N. The full InChI is InChI=1S/C20H28FN3O3/c1-13(2)18-11-24-10-16(9-17(24)12-27-18)23-19(25)7-8-22-20(26)14-3-5-15(21)6-4-14/h3-6,13,16-18H,7-12H2,1-2H3,(H,22,26)(H,23,25)/t16-,17+,18+/m1/s1.
What are the key properties of N-[3-[[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-3-oxopropyl]-4-fluorobenzamide?
N-[3-[[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-3-oxopropyl]-4-fluorobenzamide has a molecular weight of 377.46 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-3-oxopropyl]-4-fluorobenzamide is sourced from PubChem (CID 155500874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).