methyl N-[(2S)-1-[(2S)-2-[6-(5-fluoro-7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C33H39FN4O4 — CID 137100946

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-(5-fluoro-7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3c(F)cc(C)c4c3CC3(CCCC3)C4)cc2c(=O)[nH]1)C(C)C
InChIInChI=1S/C33H39FN4O4/c1-18(2)28(36-32(41)42-4)31(40)38-13-7-8-26(38)29-35-25-10-9-20(15-21(25)30(39)37-29)27-23-17-33(11-5-6-12-33)16-22(23)19(3)14-24(27)34/h9-10,14-15,18,26,28H,5-8,11-13,16-17H2,1-4H3,(H,36,41)(H,35,37,39)/t26-,28-/m0/s1
InChIKeyJPBJDQPPOYDQBW-XCZPVHLTSA-N
MW574.70 g/mol
LogP5.74
Rot. Bonds5

About methyl N-[(2S)-1-[(2S)-2-[6-(5-fluoro-7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-(5-fluoro-7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 137100946) has the molecular formula C33H39FN4O4 and a molecular weight of 574.70 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-(5-fluoro-7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-(5-fluoro-7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID137100946
Molecular FormulaC33H39FN4O4
Molecular Weight574.70 g/mol
Exact Mass574.30
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-(5-fluoro-7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3c(F)cc(C)c4c3CC3(CCCC3)C4)cc2c(=O)[nH]1)C(C)C
InChIInChI=1S/C33H39FN4O4/c1-18(2)28(36-32(41)42-4)31(40)38-13-7-8-26(38)29-35-25-10-9-20(15-21(25)30(39)37-29)27-23-17-33(11-5-6-12-33)16-22(23)19(3)14-24(27)34/h9-10,14-15,18,26,28H,5-8,11-13,16-17H2,1-4H3,(H,36,41)(H,35,37,39)/t26-,28-/m0/s1
InChIKeyJPBJDQPPOYDQBW-XCZPVHLTSA-N
XLogP5.74
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[(2S)-1-[(2S)-2-[6-(5-fluoro-7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-(5-fluoro-7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-(5-fluoro-7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 137100946) is methyl N-[(2S)-1-[(2S)-2-[6-(5-fluoro-7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-(5-fluoro-7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-(5-fluoro-7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3c(F)cc(C)c4c3CC3(CCCC3)C4)cc2c(=O)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-(5-fluoro-7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JPBJDQPPOYDQBW-XCZPVHLTSA-N. The full InChI is InChI=1S/C33H39FN4O4/c1-18(2)28(36-32(41)42-4)31(40)38-13-7-8-26(38)29-35-25-10-9-20(15-21(25)30(39)37-29)27-23-17-33(11-5-6-12-33)16-22(23)19(3)14-24(27)34/h9-10,14-15,18,26,28H,5-8,11-13,16-17H2,1-4H3,(H,36,41)(H,35,37,39)/t26-,28-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-(5-fluoro-7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[6-(5-fluoro-7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 574.70 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[6-(5-fluoro-7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 137100946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).