(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)-(8-ethoxy-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone

C27H29ClN4O4 — CID 167631416

IUPAC(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)-(8-ethoxy-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone
SMILESC=C1Nc2c(Cl)cc3cc(C(=O)N4CCOc5nc(OCC)ccc5C4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C27H29ClN4O4/c1-3-34-21-8-7-17-15-32(11-12-35-25(17)30-21)26(33)20-14-18-13-19(28)23-22(24(18)36-20)27(31-16(2)29-23)9-5-4-6-10-27/h7-8,13-14,29,31H,2-6,9-12,15H2,1H3
InChIKeyNVXYHQAJNCARDC-UHFFFAOYSA-N
MW509.01 g/mol
LogP5.56
Rot. Bonds3

About (5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)-(8-ethoxy-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone

(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)-(8-ethoxy-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone (PubChem CID 167631416) has the molecular formula C27H29ClN4O4 and a molecular weight of 509.01 g/mol. Its IUPAC name is (5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)-(8-ethoxy-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone.

Molecular Properties

Compound Name(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)-(8-ethoxy-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone
PubChem CID167631416
Molecular FormulaC27H29ClN4O4
Molecular Weight509.01 g/mol
Exact Mass508.19
IUPAC Name(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)-(8-ethoxy-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone
SMILESC=C1Nc2c(Cl)cc3cc(C(=O)N4CCOc5nc(OCC)ccc5C4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C27H29ClN4O4/c1-3-34-21-8-7-17-15-32(11-12-35-25(17)30-21)26(33)20-14-18-13-19(28)23-22(24(18)36-20)27(31-16(2)29-23)9-5-4-6-10-27/h7-8,13-14,29,31H,2-6,9-12,15H2,1H3
InChIKeyNVXYHQAJNCARDC-UHFFFAOYSA-N
XLogP5.56
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)-(8-ethoxy-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)-(8-ethoxy-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone?
The IUPAC name of (5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)-(8-ethoxy-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone (CID 167631416) is (5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)-(8-ethoxy-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone.
What is the SMILES notation for (5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)-(8-ethoxy-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone?
The canonical SMILES for (5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)-(8-ethoxy-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone is C=C1Nc2c(Cl)cc3cc(C(=O)N4CCOc5nc(OCC)ccc5C4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of (5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)-(8-ethoxy-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone?
The InChIKey is NVXYHQAJNCARDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O4/c1-3-34-21-8-7-17-15-32(11-12-35-25(17)30-21)26(33)20-14-18-13-19(28)23-22(24(18)36-20)27(31-16(2)29-23)9-5-4-6-10-27/h7-8,13-14,29,31H,2-6,9-12,15H2,1H3.
What are the key properties of (5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)-(8-ethoxy-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone?
(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)-(8-ethoxy-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone has a molecular weight of 509.01 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)-(8-ethoxy-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone is sourced from PubChem (CID 167631416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).