(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-N-(3,5-difluorophenyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide

C23H24F2N2O3 — CID 146120562

IUPAC(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-N-(3,5-difluorophenyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
SMILESO=C(Nc1cc(F)cc(F)c1)N1C[C@@H](COCC2CC2)[C@@H]2COc3ccccc3[C@@H]21
InChIInChI=1S/C23H24F2N2O3/c24-16-7-17(25)9-18(8-16)26-23(28)27-10-15(12-29-11-14-5-6-14)20-13-30-21-4-2-1-3-19(21)22(20)27/h1-4,7-9,14-15,20,22H,5-6,10-13H2,(H,26,28)/t15-,20-,22-/m0/s1
InChIKeyWVMCJUPBASQDCA-LVWPNOBMSA-N
MW414.45 g/mol
LogP4.61
Rot. Bonds5

About (3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-N-(3,5-difluorophenyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide

(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-N-(3,5-difluorophenyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide (PubChem CID 146120562) has the molecular formula C23H24F2N2O3 and a molecular weight of 414.45 g/mol. Its IUPAC name is (3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-N-(3,5-difluorophenyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-N-(3,5-difluorophenyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
PubChem CID146120562
Molecular FormulaC23H24F2N2O3
Molecular Weight414.45 g/mol
Exact Mass414.18
IUPAC Name(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-N-(3,5-difluorophenyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
SMILESO=C(Nc1cc(F)cc(F)c1)N1C[C@@H](COCC2CC2)[C@@H]2COc3ccccc3[C@@H]21
InChIInChI=1S/C23H24F2N2O3/c24-16-7-17(25)9-18(8-16)26-23(28)27-10-15(12-29-11-14-5-6-14)20-13-30-21-4-2-1-3-19(21)22(20)27/h1-4,7-9,14-15,20,22H,5-6,10-13H2,(H,26,28)/t15-,20-,22-/m0/s1
InChIKeyWVMCJUPBASQDCA-LVWPNOBMSA-N
XLogP4.61
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-N-(3,5-difluorophenyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide with MolForge

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Related Compounds

(3S,3aS,9bR)-N-(2-chlorophenyl)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
CID 146120561
[(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-4-ylmethanone
CID 146120595
(3S,3aS,9bR)-N-(3-methoxyphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
CID 146120480
(3S,3aS,9bR)-N-(4-chloro-3-methylphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
CID 146120482
(3S,3aS,9bR)-N-(2-chlorophenyl)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
CID 146120498
(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-1-(3-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
CID 146120575
[(3S,3aS,9bR)-1-[(3,5-difluorophenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol
CID 146120466
(3S,3aS,9bR)-N-cyclopropyl-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
CID 146120809
N-(3-amino-5-fluorophenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 107334144
[(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-morpholin-4-ylmethanone
CID 146120693
[(3S,3aS,9bR)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-3-ylmethanone
CID 146120527
[(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-cyclobutylmethanone
CID 146120738

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-N-(3,5-difluorophenyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide?
The IUPAC name of (3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-N-(3,5-difluorophenyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide (CID 146120562) is (3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-N-(3,5-difluorophenyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide.
What is the SMILES notation for (3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-N-(3,5-difluorophenyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide?
The canonical SMILES for (3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-N-(3,5-difluorophenyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide is O=C(Nc1cc(F)cc(F)c1)N1C[C@@H](COCC2CC2)[C@@H]2COc3ccccc3[C@@H]21.
What is the InChIKey of (3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-N-(3,5-difluorophenyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide?
The InChIKey is WVMCJUPBASQDCA-LVWPNOBMSA-N. The full InChI is InChI=1S/C23H24F2N2O3/c24-16-7-17(25)9-18(8-16)26-23(28)27-10-15(12-29-11-14-5-6-14)20-13-30-21-4-2-1-3-19(21)22(20)27/h1-4,7-9,14-15,20,22H,5-6,10-13H2,(H,26,28)/t15-,20-,22-/m0/s1.
What are the key properties of (3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-N-(3,5-difluorophenyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide?
(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-N-(3,5-difluorophenyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide has a molecular weight of 414.45 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-N-(3,5-difluorophenyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide is sourced from PubChem (CID 146120562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).